7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

C29H33FN6O2S — CID 177374441

About 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 177374441) has the molecular formula C29H33FN6O2S and a molecular weight of 548.69 g/mol. Its IUPAC name is 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 177374441
• Molecular Formula: C29H33FN6O2S
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.24
• IUPAC Name: 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1
• InChI: InChI=1S/C29H33FN6O2S/c1-2-39(37,38)25-9-7-23(8-10-25)35-16-20(17-35)15-34-13-11-24(12-14-34)36-18-26(21-3-5-22(30)6-4-21)27-28(31)32-19-33-29(27)36/h3-10,18-20,24H,2,11-17H2,1H3,(H2,31,32,33)
• InChIKey: UOBAUSQATQTFAH-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 177374441) is 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCS(=O)(=O)c1ccc(N2CC(CN3CCC(n4cc(-c5ccc(F)cc5)c5c(N)ncnc54)CC3)C2)cc1.

What is the InChIKey of 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is UOBAUSQATQTFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2S/c1-2-39(37,38)25-9-7-23(8-10-25)35-16-20(17-35)15-34-13-11-24(12-14-34)36-18-26(21-3-5-22(30)6-4-21)27-28(31)32-19-33-29(27)36/h3-10,18-20,24H,2,11-17H2,1H3,(H2,31,32,33).

What are the key properties of 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine?

7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 548.69 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[[1-(4-ethylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177374441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).